CHEBI:209244 - A-90289 B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name A-90289 B
ChEBI ID CHEBI:209244
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C53H87N5O25S
Net Charge 0
Average Mass 1226.350
Monoisotopic Mass 1225.54108
InChI InChI=1S/C53H87N5O25S/c1-27(2)18-16-14-12-10-11-13-15-17-19-30(77-34(60)22-28(3)23-35(61)80-52-47(75-9)46(74-8)42(73-7)29(4)76-52)24-36(62)78-32-26-56(5)38(48(66)57(6)37(32)50(67)68)43(82-51-40(64)39(63)31(25-54)79-51)44-41(65)45(83-84(70,71)72)49(81-44)58-21-20-33(59)55-53(58)69/h20-21,27-32,37-47,49,51-52,63-65H,10-19,22-26,54H2,1-9H3,(H,67,68)(H,55,59,69)(H,70,71,72)
InChIKey ICPWKXYVIFCCOW-UHFFFAOYSA-N
SMILES S(=O)(=O)(OC1C(OC(C1O)C(OC2OC(CN)C(C2O)O)C3N(CC(OC(=O)CC(OC(=O)CC(CC(=O)OC4OC(C(OC)C(C4OC)OC)C)C)CCCCCCCCCCC(C)C)C(N(C3=O)C)C(=O)O)C)N5C(=O)NC(=O)C=C5)O
Metabolite of Species Details
Streptomycesspecies SANK 60405 (NCBI:txid689687) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing A-90289 B (CHEBI:209244) is a dipeptide (CHEBI:46761)
IUPAC Name
2-[[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulooxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid
Manual Xref Database
78444270 ChemSpider
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